REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1k50_1_B DATA FIRST_RESID 2 DATA SEQUENCE EEVTIKANLI FANGSTQTAE FKGTFEKATS EAYAYADTLK KDNGEWTADV DATA SEQUENCE ADKGYTLNIK FAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.642 176.600 0.071 0.000 1.382 2 E CA 0.000 56.438 56.400 0.063 0.000 0.976 2 E CB 0.000 29.747 29.700 0.078 0.000 0.812 3 E N 1.963 122.199 120.200 0.060 0.000 2.249 3 E HA 0.425 4.774 4.350 -0.001 0.000 0.280 3 E C -0.327 176.303 176.600 0.050 0.000 1.016 3 E CA -0.473 55.956 56.400 0.048 0.000 0.830 3 E CB 1.971 31.689 29.700 0.030 0.000 1.081 3 E HN 0.398 nan 8.360 nan 0.000 0.395 4 V N -0.379 119.554 119.914 0.031 0.000 2.876 4 V HA 0.651 4.771 4.120 -0.001 0.000 0.312 4 V C -0.280 175.790 176.094 -0.041 0.000 1.085 4 V CA -0.744 61.559 62.300 0.003 0.000 0.945 4 V CB 2.084 33.918 31.823 0.018 0.000 1.017 4 V HN 0.496 nan 8.190 nan 0.000 0.428 5 T N 6.171 120.690 114.554 -0.057 0.000 2.771 5 T HA 0.663 5.013 4.350 -0.001 0.000 0.281 5 T C -0.436 174.213 174.700 -0.085 0.000 0.982 5 T CA -0.197 61.864 62.100 -0.065 0.000 0.978 5 T CB 0.941 69.772 68.868 -0.062 0.000 0.930 5 T HN 0.600 nan 8.240 nan 0.000 0.447 6 I N 3.580 124.111 120.570 -0.065 0.000 2.354 6 I HA 0.358 4.527 4.170 -0.001 0.000 0.286 6 I C 0.255 176.368 176.117 -0.007 0.000 1.007 6 I CA -0.850 60.413 61.300 -0.061 0.000 1.167 6 I CB 1.372 39.316 38.000 -0.093 0.000 1.320 6 I HN 0.560 nan 8.210 nan 0.000 0.458 7 K N 5.743 126.120 120.400 -0.038 0.000 2.253 7 K HA 0.667 4.986 4.320 -0.001 0.000 0.277 7 K C -0.565 176.027 176.600 -0.014 0.000 1.053 7 K CA -0.392 55.868 56.287 -0.045 0.000 0.892 7 K CB 1.111 33.575 32.500 -0.060 0.000 1.102 7 K HN 0.723 nan 8.250 nan 0.000 0.469 8 A N 4.867 127.700 122.820 0.022 0.000 2.260 8 A HA 0.332 4.651 4.320 -0.001 0.000 0.314 8 A C -0.883 176.693 177.584 -0.013 0.000 1.257 8 A CA -0.877 51.176 52.037 0.026 0.000 0.871 8 A CB 0.372 19.442 19.000 0.118 0.000 1.166 8 A HN 0.805 nan 8.150 nan 0.000 0.522 9 N N 2.593 121.265 118.700 -0.047 0.000 2.485 9 N HA 0.379 5.118 4.740 -0.001 0.000 0.243 9 N C -1.183 174.249 175.510 -0.131 0.000 0.987 9 N CA -0.178 52.830 53.050 -0.071 0.000 0.940 9 N CB 1.360 39.809 38.487 -0.062 0.000 1.122 9 N HN 0.484 nan 8.380 nan 0.000 0.509 10 L N 3.157 124.272 121.223 -0.181 0.000 2.290 10 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 10 L C 0.379 176.905 176.870 -0.572 0.000 1.078 10 L CA 0.078 54.685 54.840 -0.389 0.000 0.815 10 L CB 0.617 42.444 42.059 -0.386 0.000 1.162 10 L HN 0.337 nan 8.230 nan 0.000 0.435 11 I N 3.555 123.780 120.570 -0.575 0.000 2.439 11 I HA 0.336 4.506 4.170 -0.001 0.000 0.283 11 I C -0.595 175.249 176.117 -0.455 0.000 1.023 11 I CA -0.448 60.596 61.300 -0.427 0.000 1.100 11 I CB 1.002 38.895 38.000 -0.179 0.000 1.238 11 I HN 0.294 nan 8.210 nan 0.000 0.445 12 F N 3.106 123.069 119.950 0.021 0.000 2.370 12 F HA 0.431 4.957 4.527 -0.001 0.000 0.319 12 F C 1.612 177.427 175.800 0.025 0.000 1.129 12 F CA -0.306 57.709 58.000 0.024 0.000 1.109 12 F CB 0.795 39.806 39.000 0.018 0.000 1.262 12 F HN 0.513 nan 8.300 nan 0.000 0.534 13 A N 1.477 124.437 122.820 0.233 0.000 1.908 13 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 13 A C 1.923 179.573 177.584 0.109 0.000 1.181 13 A CA 1.951 54.066 52.037 0.130 0.000 0.627 13 A CB -1.063 18.001 19.000 0.107 0.000 0.818 13 A HN 0.803 nan 8.150 nan 0.000 0.445 14 N N -0.478 118.296 118.700 0.124 0.000 2.571 14 N HA 0.138 4.878 4.740 -0.001 0.000 0.189 14 N C 1.066 176.630 175.510 0.091 0.000 1.154 14 N CA 1.589 54.691 53.050 0.087 0.000 0.907 14 N CB -0.423 38.104 38.487 0.067 0.000 0.977 14 N HN 0.921 nan 8.380 nan 0.000 0.449 15 G N -0.341 108.525 108.800 0.110 0.000 2.234 15 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.235 15 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.235 15 G C 0.158 175.121 174.900 0.105 0.000 0.997 15 G CA 0.411 45.561 45.100 0.084 0.000 0.623 15 G HN 0.862 nan 8.290 nan 0.000 0.514 16 S N 0.408 116.211 115.700 0.171 0.000 2.584 16 S HA 0.645 5.114 4.470 -0.001 0.000 0.270 16 S C 0.349 175.107 174.600 0.263 0.000 1.346 16 S CA 1.094 59.419 58.200 0.207 0.000 1.018 16 S CB 1.682 65.017 63.200 0.225 0.000 0.899 16 S HN 1.865 nan 8.310 nan 0.000 0.542 17 T N -1.302 113.368 114.554 0.194 0.000 2.838 17 T HA 0.702 5.051 4.350 -0.001 0.000 0.292 17 T C -1.306 173.480 174.700 0.143 0.000 1.113 17 T CA -0.955 61.186 62.100 0.069 0.000 1.008 17 T CB 1.506 70.370 68.868 -0.007 0.000 1.259 17 T HN 0.759 nan 8.240 nan 0.000 0.520 18 Q N -0.484 119.347 119.800 0.051 0.000 2.435 18 Q HA 0.577 4.916 4.340 -0.001 0.000 0.282 18 Q C -1.661 174.355 176.000 0.026 0.000 1.020 18 Q CA -0.913 54.951 55.803 0.102 0.000 0.820 18 Q CB 2.906 31.785 28.738 0.235 0.000 1.436 18 Q HN 0.817 nan 8.270 nan 0.000 0.395 19 T N 0.834 115.395 114.554 0.012 0.000 2.879 19 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 19 T C -1.303 173.336 174.700 -0.102 0.000 0.993 19 T CA -0.538 61.539 62.100 -0.038 0.000 0.975 19 T CB 1.450 70.287 68.868 -0.053 0.000 0.981 19 T HN 0.620 nan 8.240 nan 0.000 0.439 20 A N 2.924 125.656 122.820 -0.147 0.000 2.454 20 A HA 0.859 5.179 4.320 -0.001 0.000 0.302 20 A C -0.869 176.457 177.584 -0.430 0.000 1.079 20 A CA -0.799 51.007 52.037 -0.386 0.000 0.731 20 A CB 1.488 20.160 19.000 -0.547 0.000 1.299 20 A HN 0.733 nan 8.150 nan 0.000 0.413 21 E N 0.234 119.996 120.200 -0.729 0.000 2.293 21 E HA 0.622 4.972 4.350 -0.001 0.000 0.270 21 E C -1.878 174.151 176.600 -0.952 0.000 0.879 21 E CA -0.259 55.807 56.400 -0.557 0.000 0.756 21 E CB 2.146 31.657 29.700 -0.316 0.000 1.208 21 E HN 0.484 nan 8.360 nan 0.000 0.428 22 F N 0.972 120.826 119.950 -0.160 0.000 2.565 22 F HA 0.486 5.013 4.527 0.000 0.000 0.313 22 F C 0.019 175.740 175.800 -0.133 0.000 1.091 22 F CA -0.876 57.034 58.000 -0.150 0.000 0.915 22 F CB 1.782 40.681 39.000 -0.170 0.000 1.208 22 F HN 0.044 nan 8.300 nan 0.000 0.453 23 K N 1.172 121.595 120.400 0.038 0.000 2.422 23 K HA 0.888 5.207 4.320 -0.001 0.000 0.251 23 K C -0.277 176.328 176.600 0.009 0.000 0.933 23 K CA -1.028 55.258 56.287 -0.002 0.000 0.798 23 K CB 2.757 35.240 32.500 -0.028 0.000 1.238 23 K HN 0.902 nan 8.250 nan 0.000 0.428 24 G N 0.172 108.971 108.800 -0.001 0.000 2.368 24 G HA2 0.040 4.000 3.960 -0.001 0.000 0.269 24 G HA3 0.040 4.000 3.960 -0.001 0.000 0.269 24 G C -0.851 174.059 174.900 0.017 0.000 1.291 24 G CA -0.608 44.497 45.100 0.008 0.000 0.903 24 G HN 0.593 nan 8.290 nan 0.000 0.483 25 T N -1.299 113.274 114.554 0.031 0.000 2.856 25 T HA 0.384 4.734 4.350 -0.001 0.000 0.306 25 T C 1.290 176.043 174.700 0.089 0.000 1.062 25 T CA 0.652 62.796 62.100 0.073 0.000 1.083 25 T CB 0.953 69.867 68.868 0.076 0.000 0.984 25 T HN 0.916 nan 8.240 nan 0.000 0.542 26 F N 0.960 120.907 119.950 -0.006 0.000 2.063 26 F HA -0.139 4.388 4.527 0.001 0.000 0.298 26 F C 2.572 178.356 175.800 -0.027 0.000 1.109 26 F CA 2.388 60.380 58.000 -0.012 0.000 1.212 26 F CB -0.311 38.691 39.000 0.004 0.000 0.973 26 F HN 0.951 nan 8.300 nan 0.000 0.480 27 E N 0.211 120.577 120.200 0.276 0.000 2.038 27 E HA -0.327 4.022 4.350 -0.001 0.000 0.195 27 E C 2.367 178.964 176.600 -0.005 0.000 1.000 27 E CA 1.782 58.273 56.400 0.152 0.000 0.803 27 E CB -0.327 29.452 29.700 0.131 0.000 0.750 27 E HN 0.466 nan 8.360 nan 0.000 0.448 28 K N -0.139 120.254 120.400 -0.012 0.000 2.025 28 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 28 K C 2.057 178.579 176.600 -0.131 0.000 1.049 28 K CA 1.164 57.419 56.287 -0.054 0.000 0.933 28 K CB -0.190 32.300 32.500 -0.016 0.000 0.714 28 K HN 0.178 nan 8.250 nan 0.000 0.438 29 A N 0.319 123.057 122.820 -0.138 0.000 1.898 29 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 29 A C 2.236 179.608 177.584 -0.354 0.000 1.181 29 A CA 2.060 54.000 52.037 -0.162 0.000 0.620 29 A CB -1.039 17.893 19.000 -0.114 0.000 0.819 29 A HN 0.409 nan 8.150 nan 0.000 0.442 30 T N -0.202 114.072 114.554 -0.468 0.000 2.674 30 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 30 T C 2.299 176.351 174.700 -1.080 0.000 1.039 30 T CA 1.856 63.517 62.100 -0.733 0.000 1.150 30 T CB -0.294 68.202 68.868 -0.620 0.000 0.864 30 T HN 0.491 nan 8.240 nan 0.000 0.427 31 S N 0.989 116.321 115.700 -0.614 0.000 2.383 31 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 31 S C 2.002 176.363 174.600 -0.399 0.000 1.030 31 S CA 1.167 59.129 58.200 -0.397 0.000 1.002 31 S CB -0.287 62.842 63.200 -0.118 0.000 0.829 31 S HN 0.592 nan 8.310 nan 0.000 0.467 32 E N 1.060 120.983 120.200 -0.462 0.000 2.150 32 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 32 E C 2.346 178.354 176.600 -0.987 0.000 0.985 32 E CA 0.862 56.926 56.400 -0.559 0.000 0.814 32 E CB -0.219 29.196 29.700 -0.476 0.000 0.752 32 E HN 0.517 nan 8.360 nan 0.000 0.466 33 A N 0.916 123.052 122.820 -1.140 0.000 1.877 33 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 33 A C 1.825 179.160 177.584 -0.415 0.000 1.186 33 A CA 1.270 52.725 52.037 -0.971 0.000 0.620 33 A CB -0.741 17.900 19.000 -0.599 0.000 0.822 33 A HN 0.225 nan 8.150 nan 0.000 0.443 34 Y N -0.048 120.097 120.300 -0.259 0.000 2.181 34 Y HA -0.071 4.479 4.550 -0.001 0.000 0.288 34 Y C 2.949 178.846 175.900 -0.004 0.000 1.146 34 Y CA 0.220 58.277 58.100 -0.071 0.000 1.164 34 Y CB -1.417 37.150 38.460 0.177 0.000 0.982 34 Y HN 0.319 nan 8.280 nan 0.000 0.515 35 A N -0.658 122.204 122.820 0.070 0.000 1.933 35 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 35 A C 2.157 179.760 177.584 0.033 0.000 1.175 35 A CA 1.545 53.620 52.037 0.064 0.000 0.628 35 A CB -1.319 17.687 19.000 0.010 0.000 0.814 35 A HN 0.508 nan 8.150 nan 0.000 0.444 36 Y N 0.700 120.909 120.300 -0.152 0.000 2.145 36 Y HA -0.082 4.466 4.550 -0.004 0.000 0.286 36 Y C 2.653 178.523 175.900 -0.049 0.000 1.145 36 Y CA 1.167 59.227 58.100 -0.068 0.000 1.148 36 Y CB -0.701 37.739 38.460 -0.032 0.000 0.981 36 Y HN 0.298 nan 8.280 nan 0.000 0.507 37 A N 0.112 122.769 122.820 -0.271 0.000 1.940 37 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 37 A C 1.929 179.400 177.584 -0.188 0.000 1.176 37 A CA 2.050 53.802 52.037 -0.474 0.000 0.631 37 A CB -0.877 17.452 19.000 -1.118 0.000 0.814 37 A HN 0.546 nan 8.150 nan 0.000 0.446 38 D N -0.431 120.020 120.400 0.084 0.000 2.218 38 D HA -0.119 4.520 4.640 -0.001 0.000 0.204 38 D C 2.233 178.579 176.300 0.077 0.000 0.976 38 D CA 1.884 56.033 54.000 0.249 0.000 0.853 38 D CB -0.540 40.406 40.800 0.243 0.000 0.939 38 D HN 0.661 nan 8.370 nan 0.000 0.481 39 T N -1.584 112.939 114.554 -0.053 0.000 3.007 39 T HA -0.042 4.307 4.350 -0.001 0.000 0.270 39 T C 1.969 176.623 174.700 -0.077 0.000 1.107 39 T CA 0.495 62.551 62.100 -0.073 0.000 1.118 39 T CB -0.279 68.514 68.868 -0.124 0.000 0.889 39 T HN 0.149 nan 8.240 nan 0.000 0.506 40 L N -0.334 120.836 121.223 -0.089 0.000 2.567 40 L HA 0.281 4.621 4.340 -0.001 0.000 0.225 40 L C 2.567 179.481 176.870 0.073 0.000 1.119 40 L CA 0.128 54.960 54.840 -0.014 0.000 0.871 40 L CB -0.192 41.898 42.059 0.051 0.000 1.036 40 L HN 0.191 nan 8.230 nan 0.000 0.459 41 K N 0.820 121.286 120.400 0.111 0.000 2.097 41 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 41 K C 1.999 178.642 176.600 0.071 0.000 1.049 41 K CA 1.084 57.455 56.287 0.140 0.000 0.933 41 K CB -0.106 32.486 32.500 0.155 0.000 0.717 41 K HN 0.200 nan 8.250 nan 0.000 0.442 42 K N 1.300 121.724 120.400 0.040 0.000 2.077 42 K HA -0.224 4.095 4.320 -0.001 0.000 0.213 42 K C 0.675 177.278 176.600 0.004 0.000 1.051 42 K CA 2.165 58.461 56.287 0.016 0.000 0.929 42 K CB 0.042 32.544 32.500 0.003 0.000 0.715 42 K HN 0.109 nan 8.250 nan 0.000 0.451 43 D N -0.872 119.521 120.400 -0.011 0.000 2.433 43 D HA 0.068 4.707 4.640 -0.001 0.000 0.211 43 D C 0.391 176.668 176.300 -0.038 0.000 1.114 43 D CA 0.058 54.036 54.000 -0.036 0.000 0.837 43 D CB 0.484 41.240 40.800 -0.073 0.000 0.984 43 D HN 0.282 nan 8.370 nan 0.000 0.505 44 N N 0.200 118.911 118.700 0.018 0.000 2.143 44 N HA 0.212 4.952 4.740 -0.001 0.000 0.222 44 N C 0.991 176.581 175.510 0.133 0.000 1.264 44 N CA 0.375 53.471 53.050 0.078 0.000 0.897 44 N CB 2.691 41.276 38.487 0.163 0.000 1.092 44 N HN 0.142 nan 8.380 nan 0.000 0.516 45 G N 1.504 110.368 108.800 0.105 0.000 2.685 45 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.387 45 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.387 45 G C -0.867 174.113 174.900 0.132 0.000 1.324 45 G CA -0.720 44.439 45.100 0.098 0.000 0.878 45 G HN 0.017 nan 8.290 nan 0.000 0.527 46 E N 0.083 120.328 120.200 0.076 0.000 2.392 46 E HA 0.409 4.758 4.350 -0.001 0.000 0.259 46 E C 0.513 177.194 176.600 0.135 0.000 1.108 46 E CA 0.176 56.590 56.400 0.024 0.000 0.916 46 E CB 0.582 30.238 29.700 -0.074 0.000 0.989 46 E HN 0.677 nan 8.360 nan 0.000 0.432 47 W N 0.046 121.342 121.300 -0.006 0.000 2.781 47 W HA 0.577 5.238 4.660 0.001 0.000 0.345 47 W C -0.734 175.765 176.519 -0.033 0.000 1.085 47 W CA -0.985 56.351 57.345 -0.015 0.000 1.198 47 W CB 0.510 29.961 29.460 -0.014 0.000 1.423 47 W HN 0.371 nan 8.180 nan 0.000 0.532 48 T N -0.645 114.114 114.554 0.341 0.000 2.924 48 T HA 0.790 5.140 4.350 -0.001 0.000 0.291 48 T C -0.754 174.143 174.700 0.328 0.000 1.045 48 T CA -0.661 61.568 62.100 0.215 0.000 1.015 48 T CB 1.974 70.889 68.868 0.079 0.000 1.103 48 T HN 0.845 nan 8.240 nan 0.000 0.496 49 A N 1.108 124.080 122.820 0.252 0.000 2.413 49 A HA 0.794 5.113 4.320 -0.001 0.000 0.307 49 A C -1.114 176.535 177.584 0.109 0.000 1.087 49 A CA -0.692 51.469 52.037 0.207 0.000 0.750 49 A CB 1.555 20.726 19.000 0.284 0.000 1.296 49 A HN 0.978 nan 8.150 nan 0.000 0.423 50 D N 1.562 122.011 120.400 0.081 0.000 2.890 50 D HA 0.324 4.963 4.640 -0.001 0.000 0.233 50 D C -1.580 174.750 176.300 0.051 0.000 1.306 50 D CA -0.173 53.861 54.000 0.057 0.000 0.929 50 D CB 2.093 42.917 40.800 0.040 0.000 1.512 50 D HN 0.211 nan 8.370 nan 0.000 0.568 51 V N 3.888 123.835 119.914 0.056 0.000 2.356 51 V HA 0.262 4.382 4.120 -0.001 0.000 0.258 51 V C 1.481 177.595 176.094 0.032 0.000 1.065 51 V CA 0.153 62.482 62.300 0.048 0.000 0.935 51 V CB 0.493 32.355 31.823 0.065 0.000 1.061 51 V HN 0.713 nan 8.190 nan 0.000 0.484 52 A N 4.138 126.969 122.820 0.019 0.000 2.016 52 A HA 0.102 4.421 4.320 -0.001 0.000 0.217 52 A C 0.796 178.386 177.584 0.009 0.000 1.162 52 A CA 0.990 53.034 52.037 0.013 0.000 0.662 52 A CB -0.030 18.974 19.000 0.005 0.000 0.812 52 A HN 0.795 nan 8.150 nan 0.000 0.450 53 D N -1.993 118.409 120.400 0.003 0.000 2.655 53 D HA 0.482 5.121 4.640 -0.001 0.000 0.229 53 D C -1.303 174.986 176.300 -0.019 0.000 1.229 53 D CA -0.550 53.448 54.000 -0.004 0.000 0.807 53 D CB 1.101 41.895 40.800 -0.010 0.000 1.514 53 D HN 0.018 nan 8.370 nan 0.000 0.444 54 K N 1.197 121.581 120.400 -0.027 0.000 2.292 54 K HA 0.734 5.053 4.320 -0.001 0.000 0.257 54 K C -0.555 175.969 176.600 -0.126 0.000 0.940 54 K CA -0.951 55.289 56.287 -0.079 0.000 0.811 54 K CB 2.228 34.703 32.500 -0.041 0.000 1.120 54 K HN 0.394 nan 8.250 nan 0.000 0.428 55 G N 1.653 110.309 108.800 -0.240 0.000 2.533 55 G HA2 0.663 4.622 3.960 -0.001 0.000 0.304 55 G HA3 0.663 4.622 3.960 -0.001 0.000 0.304 55 G C -1.736 172.921 174.900 -0.405 0.000 1.263 55 G CA -0.358 44.616 45.100 -0.209 0.000 0.964 55 G HN 0.404 nan 8.290 nan 0.000 0.479 56 Y N -1.041 119.268 120.300 0.016 0.000 2.597 56 Y HA 0.554 5.104 4.550 -0.000 0.000 0.340 56 Y C 0.251 176.156 175.900 0.010 0.000 1.097 56 Y CA -0.741 57.367 58.100 0.014 0.000 1.037 56 Y CB 2.572 41.041 38.460 0.015 0.000 1.305 56 Y HN 0.491 nan 8.280 nan 0.000 0.463 57 T N 3.272 117.946 114.554 0.200 0.000 2.795 57 T HA 0.454 4.803 4.350 -0.001 0.000 0.282 57 T C -1.369 173.383 174.700 0.087 0.000 0.980 57 T CA -0.429 61.735 62.100 0.108 0.000 1.012 57 T CB 0.641 69.552 68.868 0.070 0.000 0.936 57 T HN 0.376 nan 8.240 nan 0.000 0.457 58 L N 5.021 126.278 121.223 0.058 0.000 2.295 58 L HA 0.468 4.807 4.340 -0.001 0.000 0.281 58 L C -0.553 176.328 176.870 0.018 0.000 1.018 58 L CA -0.507 54.348 54.840 0.025 0.000 0.841 58 L CB 0.485 42.554 42.059 0.018 0.000 1.218 58 L HN 0.427 nan 8.230 nan 0.000 0.424 59 N N 6.693 125.397 118.700 0.006 0.000 2.408 59 N HA 0.357 5.096 4.740 -0.001 0.000 0.257 59 N C -0.802 174.694 175.510 -0.022 0.000 1.064 59 N CA 0.083 53.136 53.050 0.004 0.000 0.952 59 N CB 1.353 39.842 38.487 0.004 0.000 1.093 59 N HN 0.562 nan 8.380 nan 0.000 0.490 60 I N 1.708 122.268 120.570 -0.017 0.000 2.355 60 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 60 I C 0.369 176.430 176.117 -0.094 0.000 0.999 60 I CA -0.554 60.692 61.300 -0.090 0.000 1.163 60 I CB 1.398 39.354 38.000 -0.073 0.000 1.316 60 I HN 0.114 nan 8.210 nan 0.000 0.454 61 K N 6.778 127.072 120.400 -0.177 0.000 2.274 61 K HA 0.523 4.843 4.320 -0.001 0.000 0.262 61 K C -1.376 175.085 176.600 -0.231 0.000 0.961 61 K CA -0.522 55.709 56.287 -0.093 0.000 0.833 61 K CB 1.112 33.587 32.500 -0.042 0.000 1.102 61 K HN 0.262 nan 8.250 nan 0.000 0.436 62 F N 1.891 121.840 119.950 -0.001 0.000 2.385 62 F HA 0.311 4.838 4.527 -0.001 0.000 0.336 62 F C 1.184 176.984 175.800 -0.001 0.000 1.100 62 F CA -0.272 57.727 58.000 -0.001 0.000 1.116 62 F CB 1.764 40.764 39.000 -0.001 0.000 1.166 62 F HN 0.717 nan 8.300 nan 0.000 0.511 63 A N 2.395 125.300 122.820 0.142 0.000 2.072 63 A HA 0.488 4.808 4.320 -0.001 0.000 0.216 63 A C 1.187 178.823 177.584 0.087 0.000 1.156 63 A CA 0.831 52.917 52.037 0.082 0.000 0.701 63 A CB -0.985 18.041 19.000 0.043 0.000 0.816 63 A HN 1.326 nan 8.150 nan 0.000 0.458 64 G N 0.000 108.871 108.800 0.119 0.000 5.446 64 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 64 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 64 G CA 0.000 45.145 45.100 0.074 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925